methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

C14H17BrFNO4 — CID 175106451

IUPACmethyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(Br)c(CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C14H17BrFNO4/c1-14(2,3)21-13(19)17-7-8-5-11(16)9(6-10(8)15)12(18)20-4/h5-6H,7H2,1-4H3,(H,17,19)
InChIKeyUHWMJQJGHREGLP-UHFFFAOYSA-N
MW362.20 g/mol
LogP3.40
Rot. Bonds3

About methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate

methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (PubChem CID 175106451) has the molecular formula C14H17BrFNO4 and a molecular weight of 362.20 g/mol. Its IUPAC name is methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
PubChem CID175106451
Molecular FormulaC14H17BrFNO4
Molecular Weight362.20 g/mol
Exact Mass361.03
IUPAC Namemethyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
SMILESCOC(=O)c1cc(Br)c(CNC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C14H17BrFNO4/c1-14(2,3)21-13(19)17-7-8-5-11(16)9(6-10(8)15)12(18)20-4/h5-6H,7H2,1-4H3,(H,17,19)
InChIKeyUHWMJQJGHREGLP-UHFFFAOYSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The IUPAC name of methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate (CID 175106451) is methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate.
What is the SMILES notation for methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The canonical SMILES for methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is COC(=O)c1cc(Br)c(CNC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
The InChIKey is UHWMJQJGHREGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO4/c1-14(2,3)21-13(19)17-7-8-5-11(16)9(6-10(8)15)12(18)20-4/h5-6H,7H2,1-4H3,(H,17,19).
What are the key properties of methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate?
methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate has a molecular weight of 362.20 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate is sourced from PubChem (CID 175106451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).